(3S,4R)-1-[(8-chloroquinolin-2-yl)methyl]-3-ethyl-4-methylpiperidin-4-ol

• ChemBase编号: 785625
• 分子式: C18H23ClN2O
• 平均质量: 318.84102
• 单一同位素质量: 318.14989105
• SMILES: n1c2c(Cl)cccc2ccc1CN1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H23ClN2O/c1-3-14-11-21(10-9-18(14,2)22)12-15-8-7-13-5-4-6-16(19)17(13)20-15/h4-8,14,22H,3,9-12H2,1-2H3/t14-,18+/m0/s1
• InChIKey: CMJIKAJCLCNESU-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(8-chloroquinolin-2-yl)methyl]-3-ethyl-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-1-[(8-chloroquinolin-2-yl)methyl]-3-ethyl-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-1-[(8-chloroquinolin-2-yl)methyl]-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.709765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3015519
• LogD (pH = 7.4): 2.9335608
• Log P: 3.2803423
• 摩尔折射率: 90.1845 cm^3
• 极化性: 36.834682 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.73
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3